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NASA NTRS1973

The scattering of low energy positrons by helium

Kohn's variational method is used to calculate the positron-helium scattering length and low energy S-wave phase shifts for a quite realistic Hylleraas type of helium function containing an electron-electron correlation term. The zero energy wavefunction is used to calculate the value of the annihilation rate parameter Z sub eff. All the results are significantly different from those for Drachman's helium model B, but are in better agreement with the available experimental data.

Humberston, J. W.↗

NASA NTRS1975

Two-electron bond-orbital model. I

The one-electron bond-orbital model of Harrison (1973) for tetrahedrally coordinated solids is modified to a two-electron model using a generalization of Falicov and Harris' (1969) method for treating the hydrogen molecule. Expressions for nuclear-exchange and pseudodipolar interactions are obtained in terms of bond-orbital model parameters. The eigenfunctions and eigenvalues of the Hamiltonian are employed along with standard perturbation theory to calculate the energy shifts resulting from the application of an external electric field and induced by the magnetic interaction between the nuclear spins and the bond-electron spins. The quantitative predictions of the derived formulas are examined for real semiconductors involving elements and compounds from periodic groups III, IV, and V. It is concluded that the present two-electron model makes it possible to assess the quantitative effects of electron correlation in the anion-cation bond for both nonmagnetic properties (electric susceptibility, dielectric constant) and magnetic properties (nuclear-exchange and pseudodipolar interactions) of various materials.

Huang, C.↗

NASA NTRS1977

Two photon excitation of atomic oxygen

A standard perturbation expansion in the atom-radiation field interaction is used to calculate the two photon excitation cross section for 1s(2) 2s(2) 2p(4) p3 to 1s(2) 2s(2) 2p(3) (s4) 3p p3 transition in atomic oxygen. The summation over bound and continuum intermediate states is handled by solving the equivalent inhomogeneous differential equation. Exact summation results differ by a factor of 2 from a rough estimate obtained by limiting the intermediate state summation to one bound state. Higher order electron correlation effects are also examined.

Pindzola, M. S.↗

NASA NTRS1978

Two-photon excitation of atomic oxygen

A standard perturbation expansion in the atom-radiation-field interaction is used to calculate the two-photon excitation cross section for the 1s2 2s2 2p4 3p to 1s2 2s2 3(4S)3p 3P transition in atomic oxygen. The lowest-order summation over bound and continuum intermediate states is handled by solving the equivalent inhomogeneous differential equation. Higher-order electron-correlation effects are also examined.

Pindzola, M. S.↗

NASA NTRS1981

Properties of the X 1 Sigma state of BF

A perturbation theoretical approach for treating electron correlation has been used to calculate the potential energy curve and dipole moment function of BF near its equilibrium bond length. A dipole moment of 0.89 D (B- F+) is predicted at R sub e. When the bond is stretched by approximately 0.2 A the dipole reverses sign.

Kurtz, H. A.↗

NASA NTRS1982

Theory of metal atom-water interactions and alkali halide dimers

Theoretical studies of the interactions of metal atoms with water and some of its isoelectronic analogs, and of the properties of alkali halides and their aggregates are discussed. Results are presented of ab initio calculations of the heats of reaction of the metal-water adducts and hydroxyhydrides of Li, Be, B, Na, Mg, and Al, and of the bond lengths and angles an; the heats of reaction for the insertion of Al into HF, H2O, NH3, H2S and CH3OH, and Be and Mg into H2O. Calculations of the electron affinities and dipole moments and polarizabilities of selected gas phase alkali halide monomers and dimers are discussed, with particular attention given to results of calculations of the polarizability of LiF taking into account electron correlation effects, and the polarizability of the dimer (LiF)2.

Jordan, K. D.↗

NASA NTRS1982

Solid state instrumentation concepts for earth resource observation

Late in 1980, specifications were prepared for detail design definition of a six band solid state multispectral instrument having three visible (VIS), one near infrared (NIR), and two short wave infrared (SWIR) bands. This instrument concept, known as the Multispectral Linear Array (MLA), also offered increased spatial resolution, on board gain and offset correction, and additional operational modes which would allow for cross track and stereoscopic viewing as well as a multialtitude operational capability. A description is presented of a summary of some of the salient features of four different MLA design concepts, as developed by four American companies. The designs ranged from the use of multiple refractive telescopes utilizing three groups of focal plane detectors electronic correlation processing for achieving spatial registration, and incorporating palladium silicide (PdSi) SWIR detectors, to a four-mirror all-reflective telecentric system utilizing a beam splitter for spatial registration.

Richard, H. L.↗

NASA NTRS1982

Absolute photoionization cross sections of atomic oxygen

The absolute values of photoionization cross sections of atomic oxygen were measured from the ionization threshold to 120 A. An auto-ionizing resonance belonging to the 2S2P4(4P)3P(3Do, 3So) transition was observed at 479.43 A and another line at 389.97 A. The experimental data is in excellent agreement with rigorous close-coupling calculations that include electron correlations in both the initial and final states.

Samson, J. A. R.↗

NASA NTRS1984

Potential energy surfaces of MH2 (M = Co, Fe, and Cu)

In many important catalytic processes, the dissociation of the hydrogen molecule is a fundamental step, and the chemisorption of dihydrogen by metal surfaces has been studied. However, quantitative results from theoretical treatments are not very encouraging. Blomberg and Siegbahn (1983) have found that the negative binding energy for NiH2 obtained with the aid of the commonly used Hartree-Fock approximation differs greatly from the result found on the basis of a more sophisticated calculation, including electron correlation. Another study showed the great importance of d orbitals in the dissociation process. A study, similar to the one on NH2, has been conducted for three other metals, including cobalt, iron, and copper. The present investigation is concerned with the results of this study. The potential surfaces of CoH2, FeH2, and CuH2 are discussed, taking into account the lowest atomic states, the bent low spin complex, the bent high spin saddle points, and the linear states.

Siegbahn, P. E. M.↗

NASA NTRS1984

Energetics of the protonation of CO - Implications for the observation of HOC(+) in dense interstellar clouds

A number of molecular species on the H3CO(+) energy hypersurface is examined. Ab initio molecular orbital theory is used to determine the structures and relative energetics of the two isomers of HCO(+) and HOC(+) together with the affinity of CO for protonation at either end. The proton affinities of H2 and H2CO are also examined. The calculations are performed using large basis sets and include the effects of electron correlation. The calculated vibrational frequencies are used to correct for zero point energy differences. The results show that the proton affinities of H2 and CO to form HOC(+) are within 1 kcal of each other. The calculations demonstrate that there is no thermodynamic driving force to form HOC(+) in collisions of H3(+) with CO, and that the formation of HCO(+) in such collisions is very exoergic. A plausible mechanism is suggested to explain the differences observed between the laboratory and the interstellar medium.

Dixon, D.↗

NASA NTRS1985

Absolute photoionization cross sections of atomic oxygen

Samson, J. A. R.↗

NASA NTRS1986

Calculated ground state potential surface and excitation energies for the copper trimer

In the context of their relevance to catalysis and to materials science problems, transition metals and transition metal (TM) compounds are currently of considerable interest, and studies have been conducted of the copper trimer, Cu3. The present investigation is concerned with a study of the ground state surface and several groups of excited states in order to improve the understanding of the spectroscopy of Cu3. Differences of the current study from previous investigations are related to an employment of larger basis sets and a more extensive electron correlation. This was done with the objective to obtain a more accurate definition of the ground state surface. Features of the bonding in the copper dimer are considered to obtain a basis for an understanding of the copper trimer. Attention is given to calculational details, the ground state surface, and calculated vertical excitation energies. The results of SCF/SDCI calculations are reported for portions of the ground surface, for two groups of excited states, and for the ionization potential of Cu3.

Walch, S. P.↗

NASA NTRS1986

Theoretical study of the 7Sigma(u)+ state of N2

Theoretical potentials for the 7Sigma(u)+ state are reported using both extended Slater and Gaussian basis sets. Electron correlation is included using the interacting correlated fragments (ICF), the singles plus doubles configuration-interaction (SDCI), and the coupled-pair functional (CPF) approaches. The best potential, corrected for basis set superposition errors, has a well depth of about 21/cm and an r(e) of 7.52 bohr. The inclusion of the nitrogen 2s correlation significantly increases the well depth. These results are in reasonably good agreement with the empirical potential of Ferrante and Stwalley (1983), and support the contention that spin-polarized atomic nitrogen should behave like a classical solid such as Ne. It is shown that the modified Buckingham potential used by Ferrante and Stwalley is consistent with the present ab initio potentials if smaller values are used for the dispersion coefficients of the nitrogen atom.

Partridge, H.↗

NASA NTRS1987

Optical strain measurement system development, phase 1

A laser speckle, differential strain measurement system was built and tested for future applications in hostile environments. One dimensional electronic correlation of speckle pattern movement allows a quasi-real time measure of strain. The system was used successfully to measure uniaxial strain reaching into plastic deformation of a test specimen, at temperatures ranging to 450 C. A resolution of 16 microstrain is given by the photodiode array sensor pitch and the specimen to sensor separation. The strain measurement limit of the gauge is determined by air density perturbations causing decorrelation of the reference and shifted speckle patterns, and may be improved by limiting convective flow in the immediate vicinity of the test specimen.

Lant, Christian T.↗

NASA NTRS1987

Optical strain measurement system development

A laser speckle, differential strain measurement system has been built and tested for future applications in hostile environments. One-dimensional electronic correlation of speckle pattern movement allows a quasi-real time measure of strain. The system has been used successfully to measure uniaxial strain reaching into plastic deformation of a test specimen, at temperatures ranging to 450 C. A resolution of 16 microstrain is given by the photodiode array sensor pitch and the specimen to sensor separation. The strain measurement error is estimated to be +/-18 microstrain +/-3 percent of the strain reading. The upper temperature limit of the gauge is determined by air density perturbations causing decorrelation of the reference and shifted speckle patterns, and may be improved by limiting convective flow in the immediate vicinity of the test specimen.

Lant, Christian T.↗

NASA NTRS1986

Theoretical study of the electric dipole moment function of the ClO molecule

The potential energy function and electric dipole moment function (EDMF) are computed for ClO X 2Pi using several different techniques to include electron correlation. The EDMF is used to compute Einstein coefficients, vibrational lifetimes, and dipole moments in higher vibrational levels. The band strength of the 1-0 fundamental transition is computed to be 12 + or - 2 per sq cm atm determined from infrared heterodyne spectroscopy. The theoretical methods used include SCF, CASSCF, multireference singles plus doubles configuration interaction (MRCI) and contracted CI, coupled pair functional (CPF), and a modified version of the CPF method. The results obtained using the different methods are critically compared.

Pettersson, L. G. M.↗

NASA NTRS1986

Ab initio molecular orbital studies of low-energy, metastable isomers of the ubiquitous cyclopropenylidene

The discovery of cyclopropenylidene in space suggests that other C3H2 isomers may be present, and a tentative detection of one such isomer, propargylene (HCCCH), has been reported. Ab initio molecular orbital theory has been used to characterize five low-lying, metastable isomers of cyclopropenylidene. Extended calculations including the electron correlation energy, show that the lowest in energy is singlet propadienylidene, followed by propargylene; the singlet and triplet of the latter are too close in energy to allow an assignment of the ground state; triplet propadienylidene is at a significantly higher energy. Rotational frequencies computed to an expected accuracy of + or - 1 -2 percent do not confirm the tentative detection of propargylene in space, although the discrepancy between theory and the observation is not so great as to unequivocally rule out this possibility.

Defrees, D. J.↗

NASA NTRS1986

Theoretical study of the X1Sigma(+) states of the alkali hydrides NaH-CsH

By means of near Hartree-Fock quality Slater basis sets, and the incorporation of electron correlation through the coupled-pair formalism, theoretical potentials are obtained for the X1Sigma(+) states of NaH, KH, and RbH. Electric dipole moment functions are given for NaH-RbH, as well as vibrationally averaged dipole moments, Einstein coefficients, and radiative lifetimes for the first 10 vibrational levels; an extensive study is made of the computational requirements for an accurate permanent dipole moment of KH.

Langhoff, Stephen R.↗