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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1976

Vibrational spectra and structure of dimethyl oxalate and dimethyl oxalate-d6

The vibrational spectra of dimethyl oxalate-d6 have been examined in connection with a re-examination of the spectra and structure of dimethyl oxalate. The vibrational spectra of the compound had previously been interpreted as being consistent with a trans C2h structure in the solid phase and a non-planar C2 form in the liquid and gas phases. This behavior is not consistent with that observed in similar compounds and a re-evaluation of the facts suggests that the major spectral changes which are observed may be caused by destroying an intermolecular association in going from the solid to the liquid phase, which allows the methyl groups to assume positions out of the plane. Some modifications and additions have been made in the vibrational assignment and assignments are presented for the deuterated compound.

Durig, J. R.↗
NASA NTRS2003

Understanding Vibration Spectra of Planetary Gear Systems for Fault Detection

An understanding of the vibration spectra is very useful for any gear fault detection scheme based upon vibration measurements. The vibration measured from planetary gears is complicated. Sternfeld noted the presence of sidebands about the gear mesh harmonics spaced at the planet passage frequency in spectra measured near the ring gear of a CH-47 helicopter. McFadden proposes a simple model of the vibration transmission that predicts high spectral amplitudes at multiples of the planet passage frequency, for planetary gears with evenly spaced planets. This model correctly predicts no strong signal at the meshing frequency when the number of teeth on the ring gear is not an integer multiple of the number of planets. This paper will describe a model for planetary gear vibration spectra developed from the ideas started in reference. This model predicts vibration to occur only at frequencies that are multiples of the planet repetition passage frequency and clustered around gear mesh harmonics. Vibration measurements will be shown from tri-axial accelerometers mounted on three different planetary gear systems and compared with the model. The model correctly predicts the frequencies with large components around the first several gear mesh harmonics in measurements for systems with uniformly and nonuniformly spaced planet gears. Measurements do not confirm some of the more detailed features predicted by the model. Discrepancies of the ideal model to the measurements are believed due to simplifications in the model and will be discussed. Fault detection will be discussed applying the understanding will be discussed.

Mosher, Marianne↗
NASA NTRS1988

Thermochemical stabilities and vibrational spectra of isomers of the chlorine oxide dimer

Molecular orbital calculations were performed to determine the relative thermochemical stabilities and IR vibrational spectra of isomers of the ClO dimer. Two straight-chain isomers (ClOOCl and ClOClO) and one branched species (ClClO2) were identified as energy minima on the Cl2O2 potential surface. It is shown that ClOOCl and ClClO2 are comparable in terms of stability, while ClOClO is about 11 kcal/mol higher in energy. The IR spectra obtained by Molina and Molina (1987) as a result of the reaction of chlorine atoms with ClO precursors are consistent with the production of the two most stable forms of Cl2O2.

Mcgrath, M. P.↗
NASA NTRS1997

Electronic and Vibrational Spectra of InP Quantum Dots Formed by Sequential Ion Implantation

We have performed sequential ion implantation of indium and phosphorus into silica combined with controlled thermal annealing to fabricate InP quantum dots in a dielectric host. Electronic and vibrational spectra were measured for the as-implanted and annealed samples. The annealed samples show a peak in the infrared spectra near 320/cm which is attributed to a surface phonon mode and is in good agreement with the value calculated from Frolich's theory of surface phonon polaritons. The electronic spectra show the development of a band near 390 nm that is attributed to quantum confined InP.

Hall, C.↗
NASA NTRS1974

Rotationsal and vibrational spectra of molecular ions: Feasibility of laboratory and astrophysical observation

The rotational spectra of a number of small molecular ions should be detectable in the microwave or millimeter wave regions in laboratory experiments using currently available techniques. The dipole moments and absorption coefficients of polar diatomics CO(+) and NO(+) as well as asymmetric isotopically enriched species, like O-18O-16(+), NE-20NE-22(+), and OC-18 O-16(+) are calculated to be sufficiently large to allow observation of their spectra. In addition to the detailed molecular structure information which such spectral data would provide, precise knowledge of the transition frequencies would render likely the detection of certain of these ions in the interstellar sources or in planetary atmospheres. All of these ions also possess vibrational spectra which should be detectable in the infrared region in laboratory or astrophysical sources.

Woods, R. C.↗
NASA NTRSDate not supplied

Using Anharmonic PAH Vibrational Spectra to Simulate Fully Anharmonic Cascade Emission Spectra

In recent years, we have developed vibrational second-order perturbation theory (VPT2) approaches that can be applied to very large molecules, such as polycyclic aromatic hydrocarbon (PAH) molecules. One of the main difficulties in applying standard VPT2 methods to PAHs is the large number of Fermi resonances that occur, especially in the C-H stretching region of the infrared spectrum. In order to properly account for these resonances, it is necessary to set up resonance polyads for each irreducible representation of the symmetry point group to which the molecule belongs, and for specific wavenumber regions, such as the C-H stretching region. Diagonalization of the polyads allows us to determine vibrational band positions, the intensity sharing due to the resonances, and hence there will be many more vibrational bands present than there are C-H bonds. Using these data, a library of fully anharmonic temperature-dependent spectra, with proper treatment of polyad resonances, can be determined and subsequently used to model the cascade emission spectra of PAH molecules – the type of spectra directly observed by astronomers. The theoretical approach will be described, with comparison to experiment where possible, and the latest fully anharmonic PAH cascade emission spectra will be discussed.

Timothy J Lee↗