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Whiting, E. E.

Publications and source records attributed to Whiting, E. E..

At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1979

Bonding of nitrogen atoms on Cu/001/ surfaces - A cluster approach

A study of the chemisorption of nitrogen atoms on a copper surface has been performed, based on an analysis of the electronic structure of the Cu5N cluster obtained from self-consistent-field X-alpha scattered-wave calculations. Calculations show that the chemisorption of nitrogen on Cu(001) surfaces induces peaks below and above the Cu d-band region in the total density of states curve. The bonding orbitals formed between the N 2p and the Cu valence orbitals are generally found near the bottom of the Cu d-band region, while the antibonding orbitals formed between the N 2p and Cu orbitals are found to lie above the Cu d-band region. These hybridized orbitals involving the N 2p orbital gave a satisfactory interpretation of the adsorbate-induced structure reported in N/Cu(001) ultraviolet photoemission studies.

Yu, H. L.↗
NASA NTRS1977

MCSCF + Cl wavefunctions and properties of the X2-Pi and A2-Pi states of ClO

A multiconfiguration, self-consistent field plus configuration-interaction calculation has been performed on the X2-Pi and A2-Pi electronic states of ClO. The values of certain molecular properties computed from the wavefunctions agree well with those from experiment. The sum of the squares of the computed electronic transition moments between the X2-Pi and A2-Pi states at 3.07 bohr is 1.75 a.u., which corresponds to the experimental result of 1.58 plus or minus 0.20 a.u. The computed ground state dipole moment at the experimental equilibrium separation is 1.232 D, which compares well with two experimental results of 1.18 plus or minus 0.12 and 1.239 plus or minus 0.010 D. The value of the computed dissociation energy is 2.75 eV, which agrees well with the experimental value of 2.803 plus or minus 0.001 eV.

Arnold, J. O.↗
NASA NTRS1977

Band structure of W and Mo by empirical pseudopotential method

The empirical pseudopotential method (EPM) is used to calculate the band structure of tungsten and molybdenum. Agreement between the calculated reflectivity, density of states, density of states at the Fermi surface and location of the Fermi surface from this study and experimental measurements and previous calculations is good. Also the charge distribution shows the proper topological distribution of charge for a bcc crystal.

Sridhar, C. G.↗
NASA NTRS1976

A nearly exact MCSCF+CI calculation of the dissociation energy of OH

The dissociation energy and dipole moment of the ground state of OH have been obtained with a newly developed multiconfiguration, self-consistent field plus configuration interaction CDC 7600 computer program. The computed value of the dissociation energy is 4.62 eV, which is within the uncertainty limits for the experimental value of 4.63 plus or minus 0.01 eV. The computed value of the dipole moment is 1.645 D, which is very close to the experimental result of 1.66 plus or minus 0.01 D. The present results are also compared to the data obtained from similar calculations with the BISON-MC computer program developed by Das and Wahl.

Arnold, J. O.↗
NASA NTRS1974

Reinvestigation of rotational-line intensity factors in diatomic spectra

The theory of the intensity factors of rotational lines in diatomic molecular spectra is reviewed with an emphasis on removing obscurities and resolving ambiguities that exist. For example, a unified intensity-factor sum rule is derived that is valid for all spin-allowed and spin-forbidden dipole transitions. Further, it is shown that the electronic transition moments can always be chosen to be real and that a few simple rules ensure the application of consistent phase factors.

Whiting, E. E.↗
NASA NTRS1973

Computer program for determining rotational line intensity factors for diatomic molecules

A FORTRAN IV computer program, that provides a new research tool for determining reliable rotational line intensity factors (also known as Honl-London factors), for most electric and magnetic dipole allowed diatomic transitions, is described in detail. This users manual includes instructions for preparing the input data, a program listing, detailed flow charts, and three sample cases. The program is applicable to spin-allowed dipole transitions with either or both states intermediate between Hund's case (a) and Hund's case (b) coupling and to spin-forbidden dipole transitions with either or both states intermediate between Hund's case (c) and Hund's case (b) coupling.

Whiting, E. E.↗
NASA NTRS1973

Composition of the earth's atmosphere by shock-layer radiometry during the PAET entry probe experiment.

A determination of the composition of the earth's atmosphere obtained from onboard radiometer measurements of the spectra emitted from the bow shock layer of a high-speed entry probe is reported. The N2, O2, CO2, and noble gas concentrations in the earth's atmosphere were determined to good accuracy by this technique. The results demonstrate unequivocally the feasibility of determining the composition of an unknown planetary atmosphere by means of a multichannel radiometer viewing optical emission from the heated atmospheric gases in the region between the bow shock wave and the vehicle surface. The spectral locations in this experiment were preselected to enable the observation of CN violet, N2(+) first negative and atomic oxygen emission at 3870, 3910, and 7775 A, respectively. The atmospheric gases were heated and compressed by the shock wave to a peak temperature of about 6100 K and a corresponding pressure of 0.4 atm. Complete descriptions of the data analysis technique and the onboard radiometer and its calibration are given.

Whiting, E. E.↗
NASA NTRS1973

Nonequilibrium effects on shock-layer radiometry during earth entry.

Radiative enhancement factors for the CN violet and N2(+) first negative band systems caused by nonequilibrium thermochemistry in the shock layer of a blunt-nosed vehicle during earth entry are reported. The results are based on radiometric measurements obtained with the aid of a combustion-driven shock tube. The technique of converting the shock-tube measurements into predictions of the enhancement factors for the blunt-body case is described, showing it to be useful for similar applications of other shock-tube measurements.

Arnold, J. O.↗
NASA NTRS1973

Computer checking of rotational line intensity factors for diatomic transitions.

Previously published analytical formulae for the rotational line intensity factors of diatomic molecules have been compared with results from a comprehensive computer program, which determines numerical intensity factors for both spin-allowed and spin-forbidden electric and magnetic dipole transitions in diatomic molecules. The comparison uncovered several typographical errors and a few algebraic errors in the published formulae. The changes required in the formulae to give agreement with the results from the computer program are tabulated.

Whiting, E. E.↗
NASA NTRS1973

PAET, an entry probe experiment in the earth's atmosphere.

Description of the instrumentation of a probe designed for atmospheric studies on other planets and designated PAET. The probe was launched on June 20, 1971, near Bermuda in a trial experiment for measurements of the structure and composition of the terrestrial atmosphere. The instrumentation included accelerometers, pressure and temperature sensors, a mass spectrometer, and a radiometer. The measurements, carried out during the descent of the probe from an altitude of 90 km into the sea, were a success.

Seiff, A.↗
NASA NTRS1972

Increasing the response of PIN photodiodes to the ultraviolet

Solid state device uses sapphire windows and avoids coatings which absorb ultraviolet radiation and ultimately alter detector geometry. Ultimate solution for ultraviolet response is geometry with maximum peripheral area and horizontal field structure to draw out photon induced current carriers.

Burrous, C. N.↗
NASA NTRS1970

A new solid-state logarithmic radiometer

Combination of temperature-compensated logarithmic amplifiers and p-i-n photodiodes operating in zero-bias mode provides lightweight radiometer for detecting spectral intensities encompassing more than three decades over a range of at least 300 to 800 nanometers at low power levels.

Burrous, C. N.↗