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Moore, C. E.

Publications and source records attributed to Moore, C. E..

8 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Molecular Modeling and Experimental Study of Nonlinear Optical Compounds: Mono-Substituted Derivatives of Dicyanovinylbenzene

A search for potential nonlinear optical (NLO) compounds has been performed using the Cambridge Structural Database and molecular modeling. We have studied a series of mono-substituted derivatives of dicyanovinylbenzene as the NLO properties of one of its derivatives (o-methoxy-dicyanovinylbenzene, DIVA) were described earlier. The molecular geometry in the series of the compounds studied was investigated with an X- ray analysis and discussed along with results of molecular mechanics and ab initio quantum chemical calculations. The influence of crystal packing on the molecular planarity has been revealed. Two new compounds from the series studied were found to be active for second harmonic generation (SHG) in the powder. The measurements of SHG efficiency have shown that the o-F- and p-Cl-derivatives of dicyanovinylbenzene are about 10 and 20- times more active than urea, respectively. The peculiarities of crystal structure formation in the framework of balance between the van der Waals and electrostatic interactions have been discussed. The crystal morphology of DIVA and two new SHG-active compounds have been calculated on the basis of their known crystal structures.

Timofeeva, Tatyana V.↗
NASA NTRS2000

Theoretical Study of Indium Compounds of Interest for Organometallic Chemical Vapor Deposition

The structural. electronic and therinochemical properties of indium compounds which are of interest in halide transport and organometallic chemical vapor deposition processes have been studied by ab initio and statistical mechanics methods. The compounds reported include: indium halides and hydrides (InF, InCl, InCl3, InH, InH2, InH3); indium clusters (In2, In3); methylindium, dimethylindium, and their hydrogen derivatives [In(CH3), In(CH3)H, In(CH3)H2, In(CH3)2, In(CH3)2H]; dimethyl-indium dimer [In2(CH3)4], trimethyl-indium [In(CH3)3]; dehydrogenated methyl, dimethyl and trimethylindium [In(CH3)2CH2, In(CH3)CH2, In(CH2)], trimethylindium adducts with ammonia, trimethylamine and hydrazine [(CH3)3In:NH3, (CH3)3In:N(CH3)3, (CH3)3In:N(H2)N(H2)]; dimethylamino-indium and methylimino-indium [In(CH3)2(NH2), In(CH3)(NH)]; indium nitride and indium nitride dimer (InN, In2N2), indium phosphide, arsenide and antimonide ([InP, InAs, InSb). The predicted electronic properties are based on density functional theory calculations; the calculated thermodynamic properties are reported following the format of the JANAF (Joint Army, Navy, NASA, Air Force) Tables. Equilibrium compositions at two temperatures (298 and 1000 K) have been analyzed for groups of competing simultaneous reactions.

Cardelino, B. H.↗
NASA NTRS1999

Modeling and Real-Time Process Monitoring of Organometallic Chemical Vapor Deposition of III-V Phosphides and Nitrides at Low and High Pressure

The purpose of this paper is to review modeling and real-time monitoring by robust methods of reflectance spectroscopy of organometallic chemical vapor deposition (OMCVD) processes in extreme regimes of pressure. The merits of p-polarized reflectance spectroscopy under the conditions of chemical beam epitaxy (CBE) and of internal transmission spectroscopy and principal angle spectroscopy at high pressure are assessed. In order to extend OMCVD to materials that exhibit large thermal decomposition pressure at their optimum growth temperature we have designed and built a differentially-pressure-controlled (DCP) OMCVD reactor for use at pressures greater than or equal to 6 atm. We also describe a compact hard-shell (CHS) reactor for extending the pressure range to 100 atm. At such very high pressure the decomposition of source vapors occurs in the vapor phase, and is coupled to flow dynamics and transport. Rate constants for homogeneous gas phase reactions can be predicted based on a combination of first principles and semi-empirical calculations. The pressure dependence of unimolecular rate constants is described by RRKM theory, but requires variational and anharmonicity corrections not included in presently available calculations with the exception of ammonia decomposition. Commercial codes that include chemical reactions and transport exist, but do not adequately cover at present the kinetics of heteroepitaxial crystal growth.

Bachmann, K. J.↗
NASA NTRS1998

Molecular Static Third-Order Polarizabilities of Carbon-Cage Fullerene and Their Correlation with Three Geometric Properties: Symmetry, Aromaticity, and Size

The static third-order polarizabilities (gamma) of C60, C70, five isomers of C78 and two isomers of C84 were analyzed in terms of three properties, from a geometric point of view: symmetry, aromaticity and size. The polarizability values were based on the finite field approximation using a semiempirical Hamiltonian (AM1) and applied to molecular structures obtained from density functional theory calculations. Symmetry was characterized by the molecular group order. The selection of 6-member rings as aromatic was determined from an analysis of bond lengths. Maximum interatomic distance and surface area were the parameters considered with respect to size. Based on triple linear regression analysis, it was found that the static linear polarizability (alpha) and gamma in these molecules respond differently to geometrical properties: alpha depends almost exclusively on surface area while gamma is affected by a combination of number of aromatic rings, length and group order, in decreasing importance. In the case of alpha, valence electron contributions provide the same information as all-electron estimates. For gamma, the best correlation coefficients are obtained when all-electron estimates are used and when the dependent parameter is ln(gamma) instead of gamma.

Moore, C. E.↗
NASA NTRS1977

The presence of Si I series in the ultraviolet solar spectrum - 3000 to 1200 A

Laboratory and solar data are presented which form the basis for identifying chromospheric Si I absorption lines in UV rocket spectra of the solar limb. Prints of the Si I laboratory spectrum between 1520 and 1570 A are matched with those of the chromospheric spectrum, and a striking line-to-line coincidence is observed. Individual absorption series of Si I covering the 3p(2), 3P, 1D, and 1S ground terms are tabulated in multiplet form over the wavelength range from 1517 to 3069 A. It is noted that many of the solar lines are blended with both other Si I lines and lines of other spectra.

Moore, C. E.↗
NASA NTRS1976

XUV spectrum of C I observed from Skylab during a solar flare

A list of 193 neutral carbon lines observed in the XUV spectrum of a solar flare between 100 and 2000 A using the normal incidence spectrograph flown on Skylab is presented. Of these, 69 are newly identified lines arising from transitions from upper levels of high quantum number where the quantum number is not less than six. The new lines have allowed the determination of 63 new energy levels. Wavelengths for an additional 109 transitions were calculated by polynomial fitting using reference wavelengths of unblended neutral carbon, Si, N, and S lines emitted in the same atmospheric regions of the flare. The calculated lines falling between 1102 and 1140 A were not observed due to low instrumental efficiency at these wavelengths. The calculated wavelengths are in excellent agreement with those of Johansson (1965). It appears that in solar spectra recombination processes are dominant, enhancing the populations of the high quantum levels relative to the populations of levels with small quantum numbers.

Feldman, U.↗
NASA NTRS1975

Ultraviolet solar identifications based on extended absorption series observed in the laboratory spectrum of Si I

The absorption spectrum of Si I in the wavelength region between 1500 and 1900 A has been photographed at high resolution. The silicon vapor was produced in a 122-cm-long King furnace at 1800 to 2300 C. Forty-two Rydberg series have been observed from the ground state terms 3p(2)3P and 1D to terms associated with the 3pns and 3pnd configurations. All of the series from these configurations with J less than 4 have been extended with the 3pnd 3D(3) levels reaching n = 56. Numerous perturbations have been observed. This laboratory work has provided the basis for extending the identification of silicon lines in the solar spectrum. Nearly all lines found in the laboratory spectrum are also found in rocket spectrograms of the solar chromosphere. More than 300 lines have been attributed to Si I. The excellent correlation between laboratory and solar Si I lines is illustrated.

Moore, C. E.↗