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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

The Vibrational Frequencies of CaO2, ScO2, and TiO2: A Comparison of Theoretical Methods

The vibrational frequencies of several states of CaO2, ScO2, and TiO2 are computed at using density functional theory (DFT), the Hatree-Fock approach, second order Moller-Plesset perturbation theory (MP2), and the complete-active-space self-consistent-field theory. Three different functionals are used in the DFT calculations, including two hybrid functionals. The coupled cluster singles and doubles approach including the effect of unlinked triples, determined using perturbation theory, is applied to selected states. The Becke-Perdew 86 functional appears to be the cost effective method of choice, although even this functional does not perform well for one state of CaO2. The MP2 approach is significantly inferior to the DFT approaches.

Rosi, Marzio↗
NASA NTRS1989

Theoretical study of the dipole moment function of OH(X2Pi)

A theoretical study of the sensitivity of the dipole moment function (DMF) of the X2Pi ground state of OH to basis-set saturation and to refinements in the correlation treatment is presented. Emphasis is placed on determining the slope of the DMF at r(e) and the r value at which the maximum occurs. Consideration is given to the effect of oxygen polarization functions up through h type, expansion of the active orbital space to include the O 3d-delta orbital, the effect of higher excitations using the averaged coupled-pair functional method, and the effect of evaluating the dipole moment as an energy derivative rather than as an expectation value. The theoretical DMFs obtained here, which should be the most accurate to date, differ markedly from an empirical DMF of Turnbull and Lowe that is based on experimentally derived intensity ratios. The theoretical DMFs agree better with a recently published DMF of Nelson et al., but suggest that this empirical DMF is also inaccurate for r greater than 2.3 a0.

Langhoff, Stephen R.↗
NASA NTRS1990

Theoretical study of the nitrogen-atom hyperfine coupling constant. II

The N hyperfine coupling constant has been computed using multireference configuration interaction (MRCI) and averaged coupled pair functional (ACPF) treatments in very large one-particle basis sets. Unlike previous calculations, no selection of configurations has been performed. The calculations again illustrate the difficulty of computing the N hyperfine coupling constant accurately. The best MRCI result of 10.7 MHz is larger than the accurate experimental value of 10.4509 MHz, while the best ACPF result (10.3 MHz) is smaller than experiment. The difference between this work and previous calculations is discussed.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1994

Global Dipole Moment Function for the X1 Sigma+ Ground State of CO

We have studied the dipole moment function (DMF) for the X(sup 1)Sigma(sup +) state of CO as a function of the completeness of the one- and n-particle treatments. Our best DMF is obtained using an augmented correlation-consistent quadruple-zeta basis set with external correlation included using the averaged-coupled-pair functional (ACPF) approach from a complete-active-space self-consistent-field zeroth-order reference. The DMF evaluated using the finite-field approach is in far better agreement with the experimentally deduced DMF than all previous theoretical determinations, but systematic differences still remain in the DMF at larger internuclear distances that give rise to significant discrepancies between the theoretical and experimental Einstein coefficients for transitions involving vibrational quantum numbers above about Upsilon=15.

Langhoff, Stephen R.↗
NASA NTRS2001

Which nanowire couples better electrically to a metal contact: Armchair or zigzag nanotube?

The fundamental question of how chirality affects tile electronic coupling of a nanotube to metal contacts is important for tile application of nanotubes as nanowires. We show that metallic-zigzag nanotubes are superior to armchair nanotubes as nanowires, by modeling the metal-nanotube interface. More specifically, we show that as a function of coupling strength, the total electron transmission of armchair nanotubes increases and tends to be pinned close to unity for a metal with Fermi wave vector close to that of gold. In contrast, the transmission probability of zigzag nanotubes increases to the maximum possible value of two. The origin of these effects lies in the details of the wave function, which is explained.

Anantram, M. P.↗
NASA NTRS1987

Theoretical study of the dipole moment function of OH(X 2Pi)

A complete theoretical electric dipole moment function mu(r) is computed for OH(X 2Pi) at the full configuration-interaction (FCI) level for DZP + diffuse Gaussian basis set. The energy and dipole moment are also determined with 2d functions on oxygen at seven r values. The following methods are compared to the FCI for both the oxygen 1d and 2d basis sets: single-reference singles-plus-doubles configuration interaction (SDCI), SDCI with Davidson's correction, the coupled pair functional approach (CPF) and a modified form of CPF, CASSCF, and CASSCF-MRSDCI, and the external contracted CI(CCI) method. The dipole moments are evaluated both as an expectation value and by finite-field methods. The results support the superiority of evaluating the dipole moment as an energy derivative rather than as an expectation value.

Langhoff, Stephen R.↗
NASA NTRS2007

Optics Program Simplifies Analysis and Design

Engineers at Goddard Space Flight Center partnered with software experts at Mide Technology Corporation, of Medford, Massachusetts, through a Small Business Innovation Research (SBIR) contract to design the Disturbance-Optics-Controls-Structures (DOCS) Toolbox, a software suite for performing integrated modeling for multidisciplinary analysis and design. The DOCS Toolbox integrates various discipline models into a coupled process math model that can then predict system performance as a function of subsystem design parameters. The system can be optimized for performance; design parameters can be traded; parameter uncertainties can be propagated through the math model to develop error bounds on system predictions; and the model can be updated, based on component, subsystem, or system level data. The Toolbox also allows the definition of process parameters as explicit functions of the coupled model and includes a number of functions that analyze the coupled system model and provide for redesign. The product is being sold commercially by Nightsky Systems Inc., of Raleigh, North Carolina, a spinoff company that was formed by Mide specifically to market the DOCS Toolbox. Commercial applications include use by any contractors developing large space-based optical systems, including Lockheed Martin Corporation, The Boeing Company, and Northrup Grumman Corporation, as well as companies providing technical audit services, like General Dynamics Corporation

Source record↗
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

Theoretical Study of the Electric Dipole Moment Function of the CIO Molecule

The potential energy function and electric dipole moment function (EDMF) are computed for CIO Chi(sup 2)Pi 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. Remaining questions concerning the position of the maximum of the EDMF may be resolved through experimental measurement of dipole moments of higher vibrational levels. The band strength of the 1-0 fundamental transition is computed to be 12 +/- 2 /sq cm atm in good agreement with three experimental values, but larger than a recent value of 5 /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, Lars G. M.↗
NASA NTRS1978

The displacement field associated with line forces in a cracked orthotropic body

An explicit result is presented for the two-dimensional Green function for an orthotropic body containing a crack along an orthotropic plane and with its tip in an orthotropic direction. A formal solution and a numerical program for its calculation are presented for a crack on a plane rotated about an orthotropic direction. The use of such Green functions to couple a finite element mesh to a surrounding elastic continuum, thereby shortening finite element calculations for composite bodies with macroscopic orthotropic symmetry, is discussed.

Gehlen, P. C.↗
NASA NTRS1986

Theoretical study of the dipole moments of selected alkaline-earth halides

Ab initio calculations at the self-consistent-field (SCF), singles-plus-doubles configuration-interaction (SDCI), and coupled-pair functional (CPF) level, are reported for the dipole moments and dipole derivatives of the X2Sigma(+) ground states of BeF, BeCl, MgF, MgCl, CaF, CaCl, and SrF. For comparison, analogous calculations are performed for the X1Sigma(+) state of KCl. The CPF results are found to be in remarkably better agreement with experiment than are the SCF and SDCI results. Apparently higher excitations are required to properly describe the radial extent along the bond axis of the remaining valence electron on the alkaline-earth metal.

Langhoff, S. R.↗
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 NTRS1986

Theoretical dipole moments for the first-row transition metal hydrides

Spectroscopic parameters (D sub e, r sub e, mu) are determined for the first-row transition metal hydrides using better than DZP basis sets at the modified coupled pair functional (MCPF) level. Extensive comparisons between MCPF and complete-active space self-consistent field (CASSCF)/MRCI calculations with natural orbital iterations, and studies with more extensive basis sets, show this level of treatment to supply an accurate and cost-effective treatment of these systems. For the transition metal hydrides, the bonding can arise from either the 3d(n)4s(2) or 3d(n + 1)4s(1) atomic asymptotes, or a mixture of both. Since the dipole moment arising from these two bonding mechanisms is very different, the dipole moment is found to be directly related to the 3d population. Thus, the magnitude of the dipole moments provides a sensitive test of the wave function, and gives insight into the nature of the bonding.

Chong, D. P.↗
NASA NTRS1986

Theoretical studies of diatomic and triatomic systems containing the group IB atoms Cu, Ag, and Au

Selected portions of the ground state potential energy surfaces of the Cu3, Ag3, AgCu2, and AuCu2 trimers are studied at the single-reference singles plus doubles configuration interaction and couple pair functional levels correlating 33 electrons. The calculations use the effective core potentials of Hay and Wadt (1985) to replace the deep core levels. The Cu3 and Ag3 molecules are found to have 2B2 obtuse-angled ground states, with low-lying 2A1 acute-angled excited states. The AgCu2 and AuCu2 molecules have 2A1 acute-angled ground states. The Cu3 molecule has a smaller 3d population than Ag3, and Cu3 has a smaller s electron density in the open-shell orbital than does Ag3, in agreement with recent ESR experiments.

Walch, Stephen P.↗
NASA NTRS1987

Theoretical spectroscopic parameters for the low-lying states of the second-row transition metal hydrides

A systematic analysis of the low-lying states of all of the second-row transition metal (TM) hydrides except CdH is reported. The calculations included the dominant relativistic contributions through the use of the relativistic effective core potentials of Hay and Wadt (1985). Electron correlation was incorporated, using single-plus-double configuration interaction, the coupled pair functional (CPF) formalism of Ahlrichs et al. (1985), and the Chong and Langhoff (1986) modified version of the CPF method. The spectroscopic parameters D(e), r(e), and mu(e) determined for the low-lying states are compared with the available experimental data and previous theoretical results. In contrast to the first-row TM hydrides studied earlier (Chong et al., 1986), the spectroscopic constants for the second-row TM hydrides were found to be much less sensitive to the level of correlation treatment.

Langhoff, Stephen R.↗