Ab initio effective core potentials - Reduction of all-electron molecular structure calculations to calculations involving only valence electrons
Explore the source record for details and available documents.
Kahn, L. R.↗
SEARCH · Search NASA
Results for “all-electron”
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.
Effective core potential parameters for first- and second-row atoms
An improved effective core potential (ECP) technique is described and used to give ECP parameters for the atoms of the first two rows of the periodic table. A given basis set is parametrized which allows for a direct comparison with all-electron calculations. Extensive test calculations on first- and second-row molecules using the ECP have been performed, giving excellent agreement with the all-electron results at the SCF, CASSCF, and CI levels of treatment. Correlating and diffuse functions may be added without modifying the ECP parameters. The present ECP descriptions result in CPU time reductions of the order of 50 percent in addition to reduced disk storage.
Pettersson, Lars G. M.↗
Accurate Effective Core Potential for Germanium. Application to the Singlet-Triplet Splitting in GeH2
An accurate effective core potential (ECP), including frozen 3s, 3p orbitals and a single-zeta contracted 3d orbital, has been developed for germanium. The ECP with associated valence basis set reproduces the corresponding all-electron results for the atomic excitations and the geometry and excitation energies of GeH2. At the SCF, CAS SCF and CI levels the maximum difference from the all-electron results is 0.5 kcal/mol in the (sup 1)A(sub 1) - (sup 3)B(sub 1) excitation energy. Finally, the ECP description is used with an extended valence basis set and large-scale CAS SCF and multi-reference CI wavefunctions to compute the singlet-triplet separation; the final CI result including the Davidson correction is 22.5 kcal/mol.
Pettersson, Lars G. M.↗
Electronic ohmmeter provides direct digital output
Self-balancing wheatstone bridge acts as all-electronic digital readout ohmmeter.
Semyan, J.↗
A solid state crossbar switch for automatic analog computer patching
An all-electronic crossbar switch consisting of FET series-shunt switches inside the feedback loops of operational amplifiers was designed and constructed. Time-shared solution of five different differential equations was obtained by using four integrators on ASTRAC 2, with a new solution being generated 250 times per second.
Yagi, A.↗
Optical filtering for star trackers
The optimization of optical filtering was investigated for tracking faint stars, down to the fifth magnitude. The effective wavelength and bandwidth for tracking pre-selected guide stars are discussed along with the results of an all-electronic tracker with a star tracking photomultiplier, which was tested with a simulated second magnitude star. Tables which give the sum of zodiacal light and galactic background light over the entire sky for intervals of five degrees in declination, and twenty minutes in right ascension are included.
Wilson, R. E.↗
A magnetic bubble domain flight recorder
A feasibility model of an all-electronic bubble memory system has been constructed. It uses a small 60k bit bubble recorder consisting of 6 chips of 10k bits each mounted in three separate packages operating as a FIFO at a 150 KHz bubble data rate. In addition to serving as a direct tape recorder replacement, the bubble recorder can be programmed for random access to each individual chip for ranom block access operation or for self-checking or by-passing any malfunctioning memory chip. Read and write operations can be performed asynchronously from very low frequency up to basic recording field frequency. A large 50M bit prototype is planned.
Chen, T. T.↗
Effective core potentials for the cadmium and mercury atoms
Ab initio effective core potentials have been obtained for the cadmium and mercury atoms by the methods of Kahn et al. (1976). Both two and twelve valence electron representations of Cd and Hg were tested for various atom state-configurations by comparison with all-electron calculations. The generated potentials were used to obtain the equilibrium bond distances and molecular binding energies for the dichloride and dimethyl compounds of both atoms from single and optimum-double configuration self-consistent field calculations.
Basch, H.↗
Broadband adaptively-controlled polarization-separation network
A broadband adaptively-controlled frequency-reuse system has been developed and demonstrated. The system is designed to operate at 11 GHz and above, where polarization deorthogonalization due to rain effects is a problem. Direct analog control is used to continually correct for varying cross polarization conditions. Two cancellation networks are presented; an electro-mechanical RF waveguide network, and an all-electronic IF network; each adaptively controlled using pilot signals, detecting the amount of cross polarized pilot in each channel, and nulling the signal. Cancellations of cross polarization to greater than 35 dB below the copolarized signal are demonstrated.
Gianatasio, A. J.↗
Measured results of polarization crosstalk cancellation using LMS control
This paper discusses the use of wideband decoupling networks for the cancellation of polarization crosstalk in dual-polarized communication links. Measured cancellation performance for an all-electronic IF network and an RF electro-mechanical waveguide network are presented. Each of these networks utilizes LMS-type adaptive control techniques to adjust the cancellation network.
Baird, C. A.↗
Planning Space Shuttle's maiden voyage
NASA's first Space Shuttle, Columbia, whose technological advances include a space laboratory, navigational and communication satellites, and planetary explorers, is examined, and the first few flights, scheduled for 1980, are described. The Shuttle employs an all-digital, all-electronic, computer-operated avionics system. The onboard data processing and software subsystem, encompassing five computers (four online and one backup), a data-bus network, bus terminals, and software, is analyzed in detail. Attention is given to the basic structure of the Orbiter (37.19 m in length and 23.77 m wingspan), its main engines, and the payload and cargo capacities (29,500 kg). A two-step program that could increase the power and duration of spaceflights is presented. The first step is the creation of a power extension package, using solar arrays, generating electricity to extend the basic five-day flight to 20 days, while the second step uses the same design to create a 25-kW power model capable of providing energy for a 50-day flight. Plans for construction of a manned space construction base and a larger power platform of 250 kW are also presented.
Malkin, M. S.↗
Oscillator strengths of some Ba lines - A treatment including core-valence correlation and relativistic effects
Theoretical calculations of selected excitation energies and oscillator strengths for Ba are presented that overcome the difficulties of previous theoretical treatments. A relativistic effective-core potential treatment is used to account for the relativistic core contraction, but the outermost ten electrons are treated explicitly. Core-valence correlation can be included in this procedure in a rigorous and systematic way through a configuration-interaction calculation. Insight is gained into the importance of relativistic effects by repeating many of the calculations using an all-electron nonrelativistic treatment employing an extended Slater basis set. It is found that the intensity of the intercombination line 3P1-1S0 is accurately determined by accounting for the deviation from LS coupling through spin-orbit mixing with the 1P1 state, and that deviations from the Lande interval rule provide an accurate measure of the degree of mixing.
Bauschlicher, C. W., Jr.↗
The structure of small metal clusters
One metal atom surrounded by its 12 nearest neighbors is considered for both D(3d) (face-centered cubic-like) and D(3h) (hexagonal close-packed-like) geometries. For Al and Be, the neutral cluster and the positive and negative ions are considered for idealized (all bonds equal) and distorted geometries. The D(3d) geometry is found to be the lowest for Be13, while the D(3h) geometry is lower for Al13. This is the reverse of what is expected based upon the bulk metal structures, Be(hcp) and Al(fcc). Al13 is found to have only small distortions, while Be13 shows large distortions for both the D(3d) and D(3h) geometries. The ions have geometries which are similar to those found for the neutral systems. Both all-electron and effective core potential calculations were carried out on the X13 clusters; the agreement is very good.
Bauschlicher, C. W., Jr.↗
Integrated Optical Processor
Images processed rapidly in rugged, compact device. Conceptual integrated optical image processor performs complicated analog calculations, including Fourier transforms, convolutions, correlations, and matrix multiplications. Compact and rugged on account of monolithic structure, processor faster than equivalent all-electronic devices because calculations require only time for light to travel across device; processing speed limited by electronic input and output circuits.
Stephens, William E.↗
Electronically Controlled Resistor Bank
Resistance quickly varied in small steps over wide range. Device with no moving parts provides variable electrical resistance. Used with analog or digital circuity to provide electronic selection of large number of resistance values for testing, simulation, control, or other purposes. Nearest electromechanical equivalent of all-electronic device is potentiometer driven by servomotor.
Ross, Walter L.↗
Positive ions of the first- and second-row transition metal hydrides
Theoretical dissociation energies for the first- and second-row transition metal hydride positive ions are critically compared against recent experimental values obtained from ion beam reactive scattering methods. Theoretical spectroscopic parameters and dipole moments are presented for the ground and several low-lying excited states. The calculations employ large Gaussian basis sets and account for electron correlation using the single-reference single- and double-excitation configuration interaction and coupled-pair-functional methods. The Darwin and mass-velocity contributions to the relativistic energy are included in the all-electron calculations on the first-row systems using first-order perturbation theory, and in the second-row systems using the Hay and Wadt relativistic effective core potentials. The theoretical D(0) values for the second-row transition metal hydride positive ions should provide a critical measure of the experimental values, which are not as refined as many of those in the first transition row.
Pettersson, Lars G. M.↗
Small Al clusters. I - The effect of basis set and correlation on the geometry of small Al clusters
A detailed study is presented of the basis set requirements and effects of correlation on the geometry and structure of small Al(n) clusters n = 2, 4, and 13. An effective core potential (ECP) is developed from the Huzinaga basis which accurately reproduces the all-electron results. It is found that depolarization functions are very important in computing the bond length, and that the bond contraction obtained is about as large for a 13-atom cluster as for the Al(4) rhombus structure. With d functions on each center in Al(13), a bond distance shorter than the bulk is obtained, as expected. The inclusion of correlation in Al(4) is found to be less important than the addition of polarization functions for determining the bond length, but increases substantially the calculated atomization energy. These calibration calculations allow an accurate treatment for Al(n) clusters to be designed.
Bauschlicher, Charles W., Jr.↗
Status of beamed power transmission technology and applications at 2.45 gigahertz
Demonstrations and unique components of the 2.45 GHz beamed power transmission technology are reviewed. Attention is given to the following projects and developments: a microwave power helicopter demonstration; certification of overall dc to dc efficiency of 54 percent in the laboratory; demonstration of the transmission of significant amounts of power over significant distances; the solar power satellite and beamed power transmission; the Canadian SHARP program; space applications; an equatorially based beam power transmission system; an all-electronic LEO to GEO transportation system; and an orbiting industrial park system.
Brown, William C.↗