WTO Perspectives on Private Standards

Stanton, Gretchen Heimpel

doi:10.4337/9781849808750.00016

Cited by 13 publications

(15 citation statements)

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“…The ground-state structure of cis-cis HOONO was first calculated by McGrath and Rowland at MP2 / 6-311G͑d , p͒, 1 and later by Tsai et al at CCSD/ 6-311+ + G͑d , p͒, 27 by Fry et al at CCSD͑T͒/cc-pVTZ, 6 and by Stanton at CCSD͑T͒ atomic natural orbital ͑ANO͒. 28 This comparison supports the conclusion that high-level CCSD͑T͒ calculations accurately predict the structural parameters of HOONO. …”

Section: Position Of H Atom In Principal Axis Framesupporting

confidence: 64%

Rotational spectroscopy and dipole moment of cis-cis HOONO and DOONO

Fry

Drouin

Miller

2006

The Journal of Chemical Physics

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The rotational spectrum of cis-cis HOONO has been studied over a broad range of frequencies, 13-840 GHz, using pulsed beam Fourier-transform microwave spectroscopy and room-temperature flow cell submillimeter spectroscopy. The rotational spectrum of the deuterated isotopomer, cis-cis DOONO, has been studied over a subset of this range, 84-640 GHz. Improved spectroscopic constants have been determined for HOONO, and the DOONO spectrum is analyzed for the first time. Weak-field Stark effect measurements in the region of 84-110 GHz have been employed to determine the molecular dipole moments of cis-cis HOONO ͓ a = 0.542͑8͒ D, b = 0.918͑15͒ D, = 1.07͑2͒ D͔ and DOONO ͓ a = 0.517͑9͒ D, b = 0.930͑15͒ D, = 1.06͑2͒ D͔. The quadrupole coupling tensor in the principal inertial axis system for the 14 N nucleus has been determined to be aa = 1.4907͑25͒ MHz, bb = −4.5990͑59͒ MHz, ab = 3.17͑147͒ MHz, and cc = 3.1082͑59͒ MHz. Coordinates of the H atom in the center-of-mass frame have been determined with use of the Kraitchman equations, ͉a H ͉ = 0.516 Å and ͉b H ͉ = 1.171 Å. The inertial defects of HOONO and DOONO are consistent with a planar equilibrium structure with significant out-of-plane H atom torsional motion. Comparisons of the present results are made to ab initio calculations.

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Section: Position Of H Atom In Principal Axis Framesupporting

confidence: 64%

Rotational spectroscopy and dipole moment of cis-cis HOONO and DOONO

Fry

Drouin

Miller

2006

The Journal of Chemical Physics

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“…The masses obtained from the two measurements are also close to that of the electron mass in GaSb. Electron-active cyclotron resonance, involving transitions between light and heavy hole bands, has recently been observed in p-type samples in extremely high ÿelds [20]. In our case, however, the resonance was observed at low ÿelds (∼ 7 T), where such band structure e ects are not expected to play a role.…”

Section: Magnetic Propertiescontrasting

confidence: 56%

Ferromagnetic GaSb/Mn digital alloys

Luo

Kim

Cheon

et al. 2004

Physica E: Low-dimensional Systems and Nanostructures

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“…4,[8][9][10][11][12] The calculations of Golden et al at the QCISD͑T͒/cc-pVDZ level 5 ͑QCISD-quadratic configuration interaction with single and double excitation͒ and Bean et al at the CCSD͑T͒/cc-pVTZ level 2 demonstrate that higher levels of theory are required for a good description of HOONO. Attempts to locate a cis-perp HOONO minimum at the CCSD͑T͒ level have been unsuccessful, 5,6,13 calling into question earlier predictions of a cis-perp minimum. In the first spectroscopic detection of HOONO, Lee and co-workers reported matrix-isolation spectra of two of the HOONO isomers, cis-cis and trans-perp HOONO, but did not observe the cis-perp isomer.…”

Section: -4mentioning

confidence: 99%

“…As a result, there are features in the spectrum that cannot be accounted for in this model. We note that parallel to these studies Stanton and co-workers 13 have been using perturbation theory to calculate frequencies and intensities of transitions in the 2 OH region in the spectrum. The 6730 cm −1 band that is not assigned using this two-dimensional model appears to be accounted for as a different combination band in their model.…”

Section: A Limitations Of Calculated Spectramentioning

confidence: 99%

Role of OH-stretch/torsion coupling and quantum yield effects in the first OH overtone spectrum of cis-cis HOONO

McCoy

Fry

Francisco

et al. 2005

The Journal of Chemical Physics

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A joint theoretical and experimental investigation is undertaken to study the effects of OH-stretch/ HOON torsion coupling and of quantum yield on the previously reported first overtone action spectrum of cis-cis HOONO ͑peroxynitrous acid͒. The minimum energy path along the HOON dihedral angle is computed at the coupled cluster singles and doubles with perturbative triples level with correlation consistent polarized quadruple basis set, at the structure optimized using the triple basis set ͑CCSD͑T͒/cc-pVQZ//CCSD͑T͒/cc-pVTZ͒. The two-dimensional ab initio potential energy and dipole moment surfaces for cis-cis HOONO are calculated as functions of the HOON torsion and OH bond length about the minimum energy path at the CCSD͑T͒/cc-pVTZ and QCISD/ AUG-cc-pVTZ ͑QCISD-quadratic configuration interaction with single and double excitation and AUG-augmented with diffuse functions͒ level of theory/basis, respectively. The OH-stretch vibration depends strongly on the torsional angle, and the torsional potential possesses a broad shelf at ϳ90°, the cis-perp conformation. The calculated electronic energies and dipoles are fit to simple functional forms and absorption spectra in the region of the OH fundamental and first overtone are calculated from these surfaces. While the experimental and calculated spectra of the OH fundamental band are in good agreement, significant differences in the intensity patterns are observed between the calculated absorption spectrum and the measured action spectrum in the 2 OH region. These differences are attributed to the fact that several of the experimentally accessible states do not have sufficient energy to dissociate to OH+ NO 2 and therefore are not detectable in an action spectrum. Scaling of the intensities of transitions to these states, assuming D 0 = 82.0 kJ/ mol, is shown to produce a spectrum that is in good agreement with the measured action spectrum. Based on this agreement, we assign two of the features in the spectrum to ⌬n = 0 transitions ͑where n is the HOON torsion quantum number͒ that are blue shifted relative to the origin band, while the large peak near 7000 cm −1 is assigned to a series of ⌬n = + 1 transitions, with predominant contributions from torsionally excited states with substantial cis-perp character. The direct absorption spectrum of cis-cis HOONO ͑6300-6850 cm −1 ͒ is recorded by cavity ringdown spectroscopy in a discharge flow cell. A single band of HOONO is observed at 6370 cm −1 and is assigned as the origin of the first OH overtone of cis-cis HOONO. These results imply that the origin band is suppressed by over an order of magnitude in the action spectrum, due to a reduced quantum yield. The striking differences between absorption and action spectra are correctly predicted by the calculations.

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WTO Perspectives on Private Standards

Cited by 13 publications

References 0 publications

Rotational spectroscopy and dipole moment of cis-cis HOONO and DOONO

Rotational spectroscopy and dipole moment of cis-cis HOONO and DOONO

Ferromagnetic GaSb/Mn digital alloys

Role of OH-stretch/torsion coupling and quantum yield effects in the first OH overtone spectrum of cis-cis HOONO

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