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  • American Chemical Society  (179)
  • American Institute of Physics (AIP)  (12)
  • American Association for the Advancement of Science  (11)
  • 2000-2004  (70)
  • 1995-1999  (132)
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  • 1
    Electronic Resource
    Electronic Resource
    The HCO2 potential energy surface: Stationary point energetics and the HOCO heat of formation (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 5138-5140 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The energies of six stationary points on the OH+CO→HOCO→H+CO2 potential energy surface have been calculated using the G3 and CBS-QB3 methods. An analysis combining ab initio and experimental enthalpies yielded ΔHf298 K (trans-HOCO)=−42.9±1.5 kcal mol−1 (−43.8±1.4 kcal mol−1) at the G3(CBS-QB3) level of theory. These results confirm the revised HOCO heat of formation derived from photoionization spectroscopy and suggest that the HOCO potential well is 8.8 kcal mol−1 shallower than previously thought. We discuss the implications of these results for accurate Rice–Ramsperger–Kassel–Marcus modeling or quantum mechanical scattering calculations of the OH+CO reaction. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1312824
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  • 2
    Electronic Resource
    Electronic Resource
    The OBrO C(2A2)←X(2B1) absorption spectrum (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 2300-2307 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The highly structured visible absorption spectrum of the bromine dioxide radical, OBrO, has been observed in the 15 500–26 000 cm−1 region. The spectrum is dominated by a long progression in the Br–O symmetric stretching motion (ν1′) and a series of short progressions built on the bending mode (ν2′); there are no features associated with the excitation of the antisymmetric stretching mode (ν3′). The spectrum also contains numerous transitions originating from the (0,1,0) and (1,0,0) vibrational levels of the electronic ground state, X(2B1). A simultaneous fit to all of the observed vibronic features yielded the frequencies ν1″=799.4 cm−1, ν2″=317.5 cm−1, ω1′=641.5 cm−1, ω2′=210.7 cm−1, and a band origin T0=15 863 cm−1. Franck–Condon simulations combined with ab initio calculations of the four lowest OBrO doublet electronic states identify the spectrum as arising from the C(2A2)←X(2B1) electronic transition. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474606
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  • 3
    Electronic Resource
    Electronic Resource
    The rotational spectrum and molecular properties of bromine dioxide, OBrO (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 8292-8302 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rotational spectrum of the OBrO radical has been observed in the gas phase over the solid products of the O+Br2 reaction. Spectra have been measured for both O79BrO and O81BrO in their (000), (010), and (020) vibrational states in selected regions between 88 and 627 GHz spanning the quantum numbers 1≤N≤61 and 0≤Ka≤14. The spectra are well described by a Hamiltonian which includes centrifugal distortion effects for fine and hyperfine terms. The molecular structure, the dipole moment, and the harmonic force field have been derived, and they, as well as fine and hyperfine structure constants, are compared with data of related molecules and electron spin resonance data from OBrO isolated in cryogenic salt matrices. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475030
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  • 4
    Electronic Resource
    Electronic Resource
    Pressure dependence and metastable state formation in the photolysis of dichlorine monoxide (Cl2O) (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 2857-2868 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The photodissociation of dichlorine monoxide (Cl2O) was studied using broadband flash photolysis to investigate the influence of variations in the photolysis wavelength domain, bath gas pressure and bath gas identity on the yield and temporal dependence of the ClO product. ClO yields were independent of bath gas pressure when the photolysis spectral band extended to 200 nm (quartz cutoff) but for photolysis restricted to wavelengths longer than about 250 nm, ClO yields decreased with increasing bath gas pressure and there was a pressure-dependent delay in the formation of ClO. Under these conditions, a weak, highly structured absorption spectrum was observed in the range 16 600–26 000 cm−1 with a lifetime on the order of 500 ms. A portion of the spectrum could be analyzed (22 000–26 000 cm−1) which showed progressions having differences of 283, 443, and 505 cm−1. Ab initio calculations were performed to evaluate vertical excitation energies and oscillator strengths from the lowest-energy singlet (X 1A1) or triplet (1 3B1) states to various excited states. The calculations indicated that the 2 3A2←1 3B1 transition has an unusually large oscillator strength. The transition energy, 3.05 eV, is consistent with the observed metastable spectrum. The observed pressure dependence of ClO formation could be modeled using a mechanism which assumed that Cl2O excitation at wavelengths longer than about 300 nm leads to rapid intersystem crossing to two metastable states in the triplet manifold. These states undergo competitive dissociation to ClO+Cl and collisional relaxation to the ground state. The dynamics of Cl2O may serve as a model for other molecules of importance in the earth's lower stratosphere such as ClONO2 where filtering of the solar spectrum by ozone restricts photolysis to the weak tail of the absorption continuum. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471109
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  • 5
    Electronic Resource
    Electronic Resource
    Synthesis of Stable (.eta.4-Vinylallene)iron Tricarbonyl Complexes: Preparation, Fluxionality, and X-ray Crystal Structure Analysis (1995)
    s.l. : American Chemical Society
    Organometallics 14 (1995), S. 269-273 
    Details
    ISSN: 1520-6041
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/om00001a040
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  • 6
    Electronic Resource
    Electronic Resource
    Spectral blueshift and improved luminescent properties with increasing GaSb layer thickness in InAs–GaSb type-II superlattices (2001)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 89 (2001), S. 2185-2188 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: We describe the photoluminescence spectroscopy (PL) and Fourier transform infrared absorbance spectroscopy characterization of a large set of InAs/GaSb type-II strained layer superlattice (SLS) samples. The samples are designed to probe the effect of GaSb layer thickness on the optical properties of the SLS, while the InAs-layer thickness is held fixed. As the GaSb layer thickness is increased, we observe a spectral blue shift of the PL peaks that is accompanied by an increase in intensity, narrower linewidths, and a large reduction in the temperature sensitivity of the luminescence. These effects occur despite a significant reduction in the electron-hole wave function overlap as the GaSb layer thickness is increased. In addition, we compare the results of empirical pseudopotential model (EPM) calculations to the observed blueshift of the primary band gap. The EPM calculations are found to be in very good agreement with the observed data. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1337918
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  • 7
    Electronic Resource
    Electronic Resource
    Thermal stress, optical distortion, and birefringence in a heated cylindrical trigonal crystal rod (2000)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 87 (2000), S. 8545-8548 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Expressions are developed here for the relationships among the strains in rectangular and polar coordinates. Using these relationships it is a simple matter to convert the thermally induced stresses/strains and their optical effects developed earlier for the rectangular trigonal crystal rod to the cylindrical trigonal crystal rod. For a temperature variation that satisfies T=T(r), these expressions give simple solutions that appear much like expressions developed earlier for isotropic materials except the coefficients are functions of the stiffness and photoelastic matrix elements of the material. An example for a lithium niobate rod is given. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.373576
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  • 8
    Electronic Resource
    Electronic Resource
    Thermal stress in a trigonal crystal rod (1999)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 85 (1999), S. 3159-3167 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The thermally induced stresses and strains in a freely supported long trigonal crystal rectangular rod are presented. Careful grouping of the stress, strain relationships casts the equations into the form of the usual logarithmic potential solution with new coefficients that are simple functions of the stiffness matrix elements. Then a logarithmic potential solution is used to find analytic expressions for the particular stresses. Addition of two ordinary isothermal stress fields allows the particular stresses to be corrected so that (a) the surface stresses average to zero on each lateral boundary and (b) the plane strain condition is removed and the average longitudinal stress and its moments are zero. A method to zero the residual surface stress is mentioned and numerical test cases and an example are given. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.369655
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  • 9
    Electronic Resource
    Electronic Resource
    Addendum: "Optical distortion and birefringence in a heated trigonal crystal rod" [J. Appl. Phys. 85, 7037 (1999)] (1999)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 86 (1999), S. 5318-5318 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.371434
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  • 10
    Electronic Resource
    Electronic Resource
    Thermal stress in a trigonal crystal rod: Second corrected solution (1999)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 86 (1999), S. 3605-3608 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The surface thermal stresses from an earlier article for a rectangular trigonal crystal rod with zero average stress on each lateral surface are developed into Fourier series and ordinary (T=0) stress solutions are added to attempt to zero the remaining surface stress. To first zero the surface tensile stress, these stresses are developed as sine series so the shear stresses must be developed as cosine series. This leads to stress "swapping" between surfaces as a residual shear stress remains. Another computer code like the one developed for the earlier article has been generated to add these correcting stresses to the original stresses. For a chosen symmetric temperature distribution, iteration of a process to correct the stresses has converged to nearly zero remaining stress on the lateral surfaces. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.371266
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